4-[(2S,3S)-3-[(2S,3R)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol
| Internal ID | d70fc4db-0df8-4c58-9a75-aea7f119822b |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 4-[(2S,3S)-3-[(2S,3R)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol |
| SMILES (Canonical) | C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)C4=C(C=C(C=C4)O)O)C5=CC(=C6C(C(OC6=C5)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1/C=C/C2=CC(=C3[C@@H]([C@H](OC3=C2)C4=C(C=C(C=C4)O)O)C5=CC(=C6[C@H]([C@H](OC6=C5)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O)O)O |
| InChI | InChI=1S/C42H32O10/c43-26-7-3-21(4-8-26)1-2-22-13-33(49)39-35(14-22)52-42(31-12-11-28(45)20-32(31)48)38(39)25-17-34(50)40-36(18-25)51-41(23-5-9-27(44)10-6-23)37(40)24-15-29(46)19-30(47)16-24/h1-20,37-38,41-50H/b2-1+/t37-,38+,41-,42-/m1/s1 |
| InChI Key | PQDXZKZOGBWIHA-CUKBEXCPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H32O10 |
| Molecular Weight | 696.70 g/mol |
| Exact Mass | 696.19954721 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 7.30 |
| There are no found synonyms. |
![2D Structure of 4-[(2S,3S)-3-[(2S,3R)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/5d9783a0-86a9-11ee-ad5a-017cd4ebea8e.jpg "2D Structure of 4-[(2S,3S)-3-[(2S,3R)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]-4-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.68% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.79% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.96% | 93.99% |
| CHEMBL3194 | P02766 | Transthyretin | 93.75% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.70% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.85% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.98% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.55% | 94.73% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 86.44% | 96.42% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.13% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.01% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.79% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.50% | 93.40% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.14% | 95.93% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.84% | 99.15% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.56% | 89.67% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 81.86% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.82% | 86.33% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.08% | 96.12% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Gnetum gnemon |
| PubChem | 101215352 |
| LOTUS | LTS0053765 |
| wikiData | Q105213194 |